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Record Information
Version2.0
Created at2022-09-12 11:02:58 UTC
Updated at2022-09-12 11:02:59 UTC
NP-MRD IDNP0327986
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-isopropyl-5,10,13,18-tetramethyl-20,23-dioxaheptacyclo[19.3.1.0¹,¹⁷.0²,¹⁴.0⁵,¹³.0⁶,¹⁰.0¹⁸,²²]pentacos-2-ene-19,24-dione
Description5,10,13,18-Tetramethyl-9-(propan-2-yl)-20,23-dioxaheptacyclo[19.3.1.0¹,¹⁷.0²,¹⁴.0⁵,¹³.0⁶,¹⁰.0¹⁸,²²]Pentacos-2-ene-19,24-dione belongs to the class of organic compounds known as delta-5-steroids. These are steroids containing a double bond between positions 5 and 6. 9-isopropyl-5,10,13,18-tetramethyl-20,23-dioxaheptacyclo[19.3.1.0¹,¹⁷.0²,¹⁴.0⁵,¹³.0⁶,¹⁰.0¹⁸,²²]pentacos-2-ene-19,24-dione is found in Lobaria kurokawae. Based on a literature review very few articles have been published on 5,10,13,18-tetramethyl-9-(propan-2-yl)-20,23-dioxaheptacyclo[19.3.1.0¹,¹⁷.0²,¹⁴.0⁵,¹³.0⁶,¹⁰.0¹⁸,²²]Pentacos-2-ene-19,24-dione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H42O4
Average Mass466.6620 Da
Monoisotopic Mass466.30831 Da
IUPAC Name5,10,13,18-tetramethyl-9-(propan-2-yl)-20,23-dioxaheptacyclo[19.3.1.0^{1,17}.0^{2,14}.0^{5,13}.0^{6,10}.0^{18,22}]pentacos-2-ene-19,24-dione
Traditional Name9-isopropyl-5,10,13,18-tetramethyl-20,23-dioxaheptacyclo[19.3.1.0^{1,17}.0^{2,14}.0^{5,13}.0^{6,10}.0^{18,22}]pentacos-2-ene-19,24-dione
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C5(C)C6OC(=O)C4(CC6OC5=O)C3=CCC21C
InChI Identifier
InChI=1S/C30H42O4/c1-16(2)17-7-9-21-26(17,3)13-14-27(4)18-8-10-22-29(6)23-20(33-24(29)31)15-30(22,25(32)34-23)19(18)11-12-28(21,27)5/h11,16-18,20-23H,7-10,12-15H2,1-6H3
InChI KeyYIZWIUHPPVFEEQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lobaria kurokawaeLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta-5-steroids. These are steroids containing a double bond between positions 5 and 6.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassDelta-5-steroids
Direct ParentDelta-5-steroids
Alternative Parents
Substituents
  • Delta-5-steroid
  • Naphthopyran
  • Naphthalene
  • Furopyran
  • Caprolactone
  • Delta valerolactone
  • Delta_valerolactone
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Pyran
  • Oxane
  • Furan
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.03ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity129.79 m³·mol⁻¹ChemAxon
Polarizability52.88 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163066185
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]